[12-(Acetyloxymethyl)-9-hydroxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate
| Internal ID | b5f34205-5c88-4e9b-9d9e-8c833c68a79a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [12-(acetyloxymethyl)-9-hydroxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26O9/c1-9(2)19(25)28-16-14-12(8-27-11(4)22)20(26)29-17(14)18-21(5,30-18)7-6-13(23)10(3)15(16)24/h10,15-18,24H,1,6-8H2,2-5H3 |
| InChI Key | SQSAYEWFCXOKNE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O9 |
| Molecular Weight | 422.40 g/mol |
| Exact Mass | 422.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.78 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [12-(Acetyloxymethyl)-9-hydroxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/b15bbb70-86b1-11ee-b80a-3f7c299b761a.jpg "2D Structure of [12-(Acetyloxymethyl)-9-hydroxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9592 | 95.92% |
| Caco-2 | - | 0.5520 | 55.20% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7283 | 72.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8624 | 86.24% |
| OATP1B3 inhibitior | + | 0.8954 | 89.54% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6021 | 60.21% |
| BSEP inhibitior | - | 0.4812 | 48.12% |
| P-glycoprotein inhibitior | + | 0.6871 | 68.71% |
| P-glycoprotein substrate | - | 0.6438 | 64.38% |
| CYP3A4 substrate | + | 0.6855 | 68.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8959 | 89.59% |
| CYP3A4 inhibition | - | 0.6544 | 65.44% |
| CYP2C9 inhibition | - | 0.7413 | 74.13% |
| CYP2C19 inhibition | - | 0.8587 | 85.87% |
| CYP2D6 inhibition | - | 0.9253 | 92.53% |
| CYP1A2 inhibition | - | 0.5838 | 58.38% |
| CYP2C8 inhibition | - | 0.6047 | 60.47% |
| CYP inhibitory promiscuity | - | 0.8984 | 89.84% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Danger | 0.4254 | 42.54% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.8636 | 86.36% |
| Skin irritation | + | 0.5078 | 50.78% |
| Skin corrosion | - | 0.8861 | 88.61% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7636 | 76.36% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6968 | 69.68% |
| skin sensitisation | - | 0.8165 | 81.65% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6839 | 68.39% |
| Acute Oral Toxicity (c) | III | 0.5768 | 57.68% |
| Estrogen receptor binding | + | 0.7434 | 74.34% |
| Androgen receptor binding | + | 0.6202 | 62.02% |
| Thyroid receptor binding | - | 0.4887 | 48.87% |
| Glucocorticoid receptor binding | + | 0.8215 | 82.15% |
| Aromatase binding | + | 0.5790 | 57.90% |
| PPAR gamma | + | 0.7063 | 70.63% |
| Honey bee toxicity | - | 0.6035 | 60.35% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9455 | 94.55% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.41% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.68% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.09% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.01% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.35% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.72% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.71% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.28% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.47% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.75% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.51% | 89.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.37% | 98.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.31% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162916659 |
| LOTUS | LTS0069898 |
| wikiData | Q105258495 |